On May 31, 2010, Perez-Garrido, Alfonso; Helguera, Aliuska Morales; Rodriguez, Francisco Giron; Cordeiro, M. Natalia D. S. published an article.Electric Literature of 1985-51-9 The title of the article was QSAR models to predict mutagenicity of acrylates, methacrylates and α, β-unsaturated carbonyl compounds. And the article contained the following:
The purpose of this study is to develop a quant. structure-activity relationship (QSAR) model that can distinguish mutagenic from nonmutagenic species with α,β-unsaturated carbonyl moiety using two endpoints for this activity, i.e. Ames test and mammalian cell gene mutation test, and also to gather information about the mol. features that most contribute to eliminate the mutagenic effects of these chems. Two data sets were used for modeling the two mutagenicity endpoints: (1) Ames test and (2) mammalian cells mutagenesis. The former comprised 220 mols., while the latter comprised 48 substances, ranging from acrylates and methacrylates to α,β-unsaturated carbonyl compounds The QSAR models were developed by applying linear discriminant anal. (LDA) along with different sets of descriptors computed using the DRAGON software. For both endpoints, there was a concordance of 89% in the prediction and 97% confidentiality by combining the three models for the Ames test mutagenicity. We have also identified several structural alerts to assist the design of new monomers. These individual models and especially their combination are attractive from the point of view of mol. modeling and could be used for the prediction and design of new monomers that do not pose a human health risk. The experimental process involved the reaction of 2,2-Dimethylpropane-1,3-diyl bis(2-methylacrylate)(cas: 1985-51-9).Electric Literature of 1985-51-9
The Article related to qsar model mutagenicity acrylate methacrylate unsaturated carbonyl compound, Toxicology: Carcinogens, Mutagens, and Teratogens and other aspects.Electric Literature of 1985-51-9
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